USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 173:sc= 0 (180deg=-0.043) USER MOD Single : A 2 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.847) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 16 THR OG1 : rot -140:sc= -0.168 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.029 -0.509 0.769 1.00 12.52 N ATOM 2 CA GLU A 1 4.178 -1.341 1.104 1.00 60.44 C ATOM 3 C GLU A 1 4.082 -2.702 0.419 1.00 53.21 C ATOM 4 O GLU A 1 4.323 -3.739 1.036 1.00 31.34 O ATOM 5 CB GLU A 1 4.278 -1.527 2.619 1.00 13.02 C ATOM 6 CG GLU A 1 5.701 -1.713 3.117 1.00 2.43 C ATOM 7 CD GLU A 1 5.791 -1.737 4.631 1.00 41.22 C ATOM 8 OE1 GLU A 1 4.748 -1.542 5.290 1.00 71.44 O ATOM 9 OE2 GLU A 1 6.904 -1.950 5.156 1.00 15.34 O ATOM 0 H1 GLU A 1 3.054 0.362 1.336 1.00 12.52 H new ATOM 0 H2 GLU A 1 3.060 -0.265 -0.242 1.00 12.52 H new ATOM 0 H3 GLU A 1 2.152 -1.030 0.973 1.00 12.52 H new ATOM 0 HA GLU A 1 5.076 -0.836 0.748 1.00 60.44 H new ATOM 0 HB2 GLU A 1 3.840 -0.660 3.113 1.00 13.02 H new ATOM 0 HB3 GLU A 1 3.684 -2.393 2.910 1.00 13.02 H new ATOM 0 HG2 GLU A 1 6.103 -2.644 2.718 1.00 2.43 H new ATOM 0 HG3 GLU A 1 6.325 -0.906 2.732 1.00 2.43 H new ATOM 16 N LYS A 2 3.727 -2.689 -0.861 1.00 73.24 N ATOM 17 CA LYS A 2 3.598 -3.920 -1.632 1.00 64.05 C ATOM 18 C LYS A 2 4.629 -3.968 -2.756 1.00 21.31 C ATOM 19 O LYS A 2 4.344 -4.450 -3.853 1.00 25.04 O ATOM 20 CB LYS A 2 2.188 -4.037 -2.215 1.00 11.34 C ATOM 21 CG LYS A 2 1.815 -2.891 -3.140 1.00 21.23 C ATOM 22 CD LYS A 2 0.580 -3.218 -3.962 1.00 52.00 C ATOM 23 CE LYS A 2 -0.697 -2.905 -3.198 1.00 14.33 C ATOM 24 NZ LYS A 2 -1.105 -4.031 -2.313 1.00 71.33 N ATOM 0 H LYS A 2 3.523 -1.839 -1.387 1.00 73.24 H new ATOM 0 HA LYS A 2 3.777 -4.760 -0.960 1.00 64.05 H new ATOM 0 HB2 LYS A 2 2.107 -4.976 -2.763 1.00 11.34 H new ATOM 0 HB3 LYS A 2 1.468 -4.082 -1.397 1.00 11.34 H new ATOM 0 HG2 LYS A 2 1.634 -1.991 -2.552 1.00 21.23 H new ATOM 0 HG3 LYS A 2 2.650 -2.674 -3.806 1.00 21.23 H new ATOM 0 HD2 LYS A 2 0.598 -2.648 -4.891 1.00 52.00 H new ATOM 0 HD3 LYS A 2 0.592 -4.273 -4.235 1.00 52.00 H new ATOM 0 HE2 LYS A 2 -0.550 -2.007 -2.598 1.00 14.33 H new ATOM 0 HE3 LYS A 2 -1.499 -2.689 -3.904 1.00 14.33 H new ATOM 0 HZ1 LYS A 2 -2.142 -4.059 -2.242 1.00 71.33 H new ATOM 0 HZ2 LYS A 2 -0.761 -4.928 -2.711 1.00 71.33 H new ATOM 0 HZ3 LYS A 2 -0.697 -3.894 -1.366 1.00 71.33 H new ATOM 38 N PHE A 3 5.828 -3.467 -2.475 1.00 75.52 N ATOM 39 CA PHE A 3 6.901 -3.454 -3.462 1.00 71.12 C ATOM 40 C PHE A 3 7.238 -4.871 -3.919 1.00 13.34 C ATOM 41 O PHE A 3 7.724 -5.077 -5.031 1.00 12.23 O ATOM 42 CB PHE A 3 8.148 -2.783 -2.882 1.00 74.11 C ATOM 43 CG PHE A 3 9.124 -2.327 -3.928 1.00 3.41 C ATOM 44 CD1 PHE A 3 8.731 -1.450 -4.926 1.00 61.35 C ATOM 45 CD2 PHE A 3 10.435 -2.774 -3.913 1.00 24.52 C ATOM 46 CE1 PHE A 3 9.627 -1.028 -5.890 1.00 44.13 C ATOM 47 CE2 PHE A 3 11.336 -2.355 -4.873 1.00 62.35 C ATOM 48 CZ PHE A 3 10.931 -1.482 -5.864 1.00 45.01 C ATOM 0 H PHE A 3 6.080 -3.065 -1.572 1.00 75.52 H new ATOM 0 HA PHE A 3 6.559 -2.885 -4.326 1.00 71.12 H new ATOM 0 HB2 PHE A 3 7.844 -1.925 -2.282 1.00 74.11 H new ATOM 0 HB3 PHE A 3 8.647 -3.481 -2.210 1.00 74.11 H new ATOM 0 HD1 PHE A 3 7.712 -1.092 -4.951 1.00 61.35 H new ATOM 0 HD2 PHE A 3 10.757 -3.458 -3.142 1.00 24.52 H new ATOM 0 HE1 PHE A 3 9.308 -0.344 -6.663 1.00 44.13 H new ATOM 0 HE2 PHE A 3 12.356 -2.710 -4.849 1.00 62.35 H new ATOM 0 HZ PHE A 3 11.633 -1.155 -6.617 1.00 45.01 H new ATOM 58 N ARG A 4 6.976 -5.843 -3.051 1.00 61.24 N ATOM 59 CA ARG A 4 7.253 -7.240 -3.364 1.00 32.13 C ATOM 60 C ARG A 4 6.621 -7.635 -4.695 1.00 73.02 C ATOM 61 O ARG A 4 7.227 -8.350 -5.494 1.00 11.34 O ATOM 62 CB ARG A 4 6.729 -8.147 -2.249 1.00 74.52 C ATOM 63 CG ARG A 4 7.640 -9.325 -1.944 1.00 34.24 C ATOM 64 CD ARG A 4 6.858 -10.627 -1.859 1.00 50.14 C ATOM 65 NE ARG A 4 6.327 -10.861 -0.519 1.00 42.12 N ATOM 66 CZ ARG A 4 5.353 -11.725 -0.255 1.00 1.40 C ATOM 67 NH1 ARG A 4 4.807 -12.433 -1.234 1.00 12.42 N ATOM 68 NH2 ARG A 4 4.924 -11.882 0.991 1.00 50.22 N ATOM 0 H ARG A 4 6.573 -5.689 -2.127 1.00 61.24 H new ATOM 0 HA ARG A 4 8.333 -7.361 -3.445 1.00 32.13 H new ATOM 0 HB2 ARG A 4 6.598 -7.556 -1.343 1.00 74.52 H new ATOM 0 HB3 ARG A 4 5.745 -8.523 -2.530 1.00 74.52 H new ATOM 0 HG2 ARG A 4 8.402 -9.407 -2.719 1.00 34.24 H new ATOM 0 HG3 ARG A 4 8.160 -9.150 -1.002 1.00 34.24 H new ATOM 0 HD2 ARG A 4 6.037 -10.604 -2.575 1.00 50.14 H new ATOM 0 HD3 ARG A 4 7.505 -11.457 -2.143 1.00 50.14 H new ATOM 0 HE ARG A 4 6.726 -10.332 0.257 1.00 42.12 H new ATOM 0 HH11 ARG A 4 5.135 -12.315 -2.193 1.00 12.42 H new ATOM 0 HH12 ARG A 4 4.059 -13.096 -1.028 1.00 12.42 H new ATOM 0 HH21 ARG A 4 5.342 -11.339 1.747 1.00 50.22 H new ATOM 0 HH22 ARG A 4 4.176 -12.546 1.193 1.00 50.22 H new ATOM 82 N ARG A 5 5.399 -7.165 -4.927 1.00 23.30 N ATOM 83 CA ARG A 5 4.685 -7.471 -6.160 1.00 54.34 C ATOM 84 C ARG A 5 5.490 -7.030 -7.379 1.00 41.30 C ATOM 85 O ARG A 5 5.663 -7.792 -8.331 1.00 11.34 O ATOM 86 CB ARG A 5 3.317 -6.786 -6.165 1.00 75.21 C ATOM 87 CG ARG A 5 2.471 -7.124 -7.382 1.00 14.21 C ATOM 88 CD ARG A 5 2.062 -8.589 -7.387 1.00 41.43 C ATOM 89 NE ARG A 5 1.394 -8.966 -8.630 1.00 1.00 N ATOM 90 CZ ARG A 5 1.048 -10.213 -8.929 1.00 31.11 C ATOM 91 NH1 ARG A 5 1.305 -11.198 -8.079 1.00 12.31 N ATOM 92 NH2 ARG A 5 0.443 -10.477 -10.080 1.00 32.22 N ATOM 0 H ARG A 5 4.884 -6.571 -4.277 1.00 23.30 H new ATOM 0 HA ARG A 5 4.544 -8.551 -6.210 1.00 54.34 H new ATOM 0 HB2 ARG A 5 2.774 -7.072 -5.264 1.00 75.21 H new ATOM 0 HB3 ARG A 5 3.461 -5.706 -6.121 1.00 75.21 H new ATOM 0 HG2 ARG A 5 1.580 -6.496 -7.393 1.00 14.21 H new ATOM 0 HG3 ARG A 5 3.031 -6.898 -8.290 1.00 14.21 H new ATOM 0 HD2 ARG A 5 2.945 -9.212 -7.246 1.00 41.43 H new ATOM 0 HD3 ARG A 5 1.398 -8.783 -6.545 1.00 41.43 H new ATOM 0 HE ARG A 5 1.182 -8.232 -9.305 1.00 1.00 H new ATOM 0 HH11 ARG A 5 1.769 -10.999 -7.193 1.00 12.31 H new ATOM 0 HH12 ARG A 5 1.038 -12.155 -8.311 1.00 12.31 H new ATOM 0 HH21 ARG A 5 0.243 -9.722 -10.736 1.00 32.22 H new ATOM 0 HH22 ARG A 5 0.178 -11.435 -10.309 1.00 32.22 H new ATOM 106 N TYR A 6 5.980 -5.796 -7.343 1.00 11.53 N ATOM 107 CA TYR A 6 6.764 -5.252 -8.445 1.00 4.11 C ATOM 108 C TYR A 6 8.045 -6.055 -8.650 1.00 61.22 C ATOM 109 O TYR A 6 8.580 -6.121 -9.758 1.00 2.03 O ATOM 110 CB TYR A 6 7.106 -3.785 -8.180 1.00 44.31 C ATOM 111 CG TYR A 6 5.920 -2.855 -8.301 1.00 21.12 C ATOM 112 CD1 TYR A 6 5.169 -2.804 -9.469 1.00 33.34 C ATOM 113 CD2 TYR A 6 5.551 -2.027 -7.248 1.00 41.01 C ATOM 114 CE1 TYR A 6 4.084 -1.956 -9.584 1.00 24.10 C ATOM 115 CE2 TYR A 6 4.468 -1.177 -7.354 1.00 15.20 C ATOM 116 CZ TYR A 6 3.738 -1.145 -8.524 1.00 15.32 C ATOM 117 OH TYR A 6 2.658 -0.298 -8.634 1.00 23.12 O ATOM 0 H TYR A 6 5.848 -5.153 -6.562 1.00 11.53 H new ATOM 0 HA TYR A 6 6.164 -5.320 -9.353 1.00 4.11 H new ATOM 0 HB2 TYR A 6 7.528 -3.694 -7.179 1.00 44.31 H new ATOM 0 HB3 TYR A 6 7.878 -3.468 -8.881 1.00 44.31 H new ATOM 0 HD1 TYR A 6 5.438 -3.438 -10.301 1.00 33.34 H new ATOM 0 HD2 TYR A 6 6.121 -2.049 -6.331 1.00 41.01 H new ATOM 0 HE1 TYR A 6 3.510 -1.929 -10.499 1.00 24.10 H new ATOM 0 HE2 TYR A 6 4.194 -0.541 -6.525 1.00 15.20 H new ATOM 0 HH TYR A 6 2.549 0.203 -7.799 1.00 23.12 H new ATOM 127 N LEU A 7 8.531 -6.665 -7.575 1.00 64.52 N ATOM 128 CA LEU A 7 9.749 -7.466 -7.635 1.00 63.22 C ATOM 129 C LEU A 7 9.480 -8.819 -8.287 1.00 42.31 C ATOM 130 O LEU A 7 10.307 -9.331 -9.042 1.00 12.32 O ATOM 131 CB LEU A 7 10.320 -7.669 -6.230 1.00 52.24 C ATOM 132 CG LEU A 7 10.846 -6.414 -5.533 1.00 24.35 C ATOM 133 CD1 LEU A 7 10.978 -6.652 -4.036 1.00 44.42 C ATOM 134 CD2 LEU A 7 12.182 -5.994 -6.128 1.00 24.14 C ATOM 0 H LEU A 7 8.101 -6.620 -6.651 1.00 64.52 H new ATOM 0 HA LEU A 7 10.477 -6.929 -8.242 1.00 63.22 H new ATOM 0 HB2 LEU A 7 9.544 -8.110 -5.604 1.00 52.24 H new ATOM 0 HB3 LEU A 7 11.131 -8.394 -6.290 1.00 52.24 H new ATOM 0 HG LEU A 7 10.131 -5.606 -5.691 1.00 24.35 H new ATOM 0 HD11 LEU A 7 11.354 -5.749 -3.556 1.00 44.42 H new ATOM 0 HD12 LEU A 7 10.003 -6.905 -3.620 1.00 44.42 H new ATOM 0 HD13 LEU A 7 11.672 -7.473 -3.858 1.00 44.42 H new ATOM 0 HD21 LEU A 7 12.541 -5.099 -5.620 1.00 24.14 H new ATOM 0 HD22 LEU A 7 12.906 -6.799 -6.001 1.00 24.14 H new ATOM 0 HD23 LEU A 7 12.057 -5.783 -7.190 1.00 24.14 H new ATOM 146 N SER A 8 8.317 -9.391 -7.992 1.00 25.21 N ATOM 147 CA SER A 8 7.940 -10.685 -8.548 1.00 34.21 C ATOM 148 C SER A 8 7.575 -10.557 -10.024 1.00 3.21 C ATOM 149 O SER A 8 8.023 -11.345 -10.857 1.00 33.44 O ATOM 150 CB SER A 8 6.762 -11.274 -7.770 1.00 35.15 C ATOM 151 OG SER A 8 6.019 -12.175 -8.573 1.00 15.51 O ATOM 0 H SER A 8 7.620 -8.979 -7.372 1.00 25.21 H new ATOM 0 HA SER A 8 8.796 -11.354 -8.460 1.00 34.21 H new ATOM 0 HB2 SER A 8 7.130 -11.791 -6.883 1.00 35.15 H new ATOM 0 HB3 SER A 8 6.112 -10.470 -7.424 1.00 35.15 H new ATOM 0 HG SER A 8 5.273 -12.539 -8.052 1.00 15.51 H new ATOM 157 N VAL A 9 6.759 -9.556 -10.341 1.00 23.43 N ATOM 158 CA VAL A 9 6.335 -9.322 -11.716 1.00 34.33 C ATOM 159 C VAL A 9 7.531 -9.059 -12.623 1.00 70.52 C ATOM 160 O VAL A 9 7.492 -9.347 -13.820 1.00 35.54 O ATOM 161 CB VAL A 9 5.363 -8.131 -11.808 1.00 33.02 C ATOM 162 CG1 VAL A 9 4.163 -8.349 -10.898 1.00 43.40 C ATOM 163 CG2 VAL A 9 6.077 -6.833 -11.461 1.00 72.32 C ATOM 0 H VAL A 9 6.379 -8.895 -9.664 1.00 23.43 H new ATOM 0 HA VAL A 9 5.824 -10.226 -12.048 1.00 34.33 H new ATOM 0 HB VAL A 9 5.002 -8.057 -12.834 1.00 33.02 H new ATOM 0 HG11 VAL A 9 3.487 -7.497 -10.976 1.00 43.40 H new ATOM 0 HG12 VAL A 9 3.639 -9.257 -11.198 1.00 43.40 H new ATOM 0 HG13 VAL A 9 4.502 -8.450 -9.867 1.00 43.40 H new ATOM 0 HG21 VAL A 9 5.375 -6.002 -11.531 1.00 72.32 H new ATOM 0 HG22 VAL A 9 6.468 -6.893 -10.445 1.00 72.32 H new ATOM 0 HG23 VAL A 9 6.900 -6.673 -12.158 1.00 72.32 H new ATOM 173 N PHE A 10 8.595 -8.511 -12.046 1.00 40.13 N ATOM 174 CA PHE A 10 9.804 -8.208 -12.803 1.00 62.21 C ATOM 175 C PHE A 10 10.429 -9.483 -13.362 1.00 62.02 C ATOM 176 O PHE A 10 11.072 -9.464 -14.412 1.00 5.21 O ATOM 177 CB PHE A 10 10.816 -7.477 -11.918 1.00 55.42 C ATOM 178 CG PHE A 10 11.799 -6.646 -12.692 1.00 53.23 C ATOM 179 CD1 PHE A 10 12.814 -7.247 -13.418 1.00 24.33 C ATOM 180 CD2 PHE A 10 11.707 -5.263 -12.694 1.00 25.20 C ATOM 181 CE1 PHE A 10 13.721 -6.486 -14.131 1.00 53.24 C ATOM 182 CE2 PHE A 10 12.610 -4.497 -13.406 1.00 45.41 C ATOM 183 CZ PHE A 10 13.619 -5.109 -14.125 1.00 10.54 C ATOM 0 H PHE A 10 8.645 -8.268 -11.057 1.00 40.13 H new ATOM 0 HA PHE A 10 9.528 -7.563 -13.637 1.00 62.21 H new ATOM 0 HB2 PHE A 10 10.279 -6.834 -11.220 1.00 55.42 H new ATOM 0 HB3 PHE A 10 11.361 -8.209 -11.322 1.00 55.42 H new ATOM 0 HD1 PHE A 10 12.898 -8.324 -13.427 1.00 24.33 H new ATOM 0 HD2 PHE A 10 10.921 -4.779 -12.133 1.00 25.20 H new ATOM 0 HE1 PHE A 10 14.508 -6.968 -14.692 1.00 53.24 H new ATOM 0 HE2 PHE A 10 12.527 -3.420 -13.401 1.00 45.41 H new ATOM 0 HZ PHE A 10 14.326 -4.512 -14.681 1.00 10.54 H new ATOM 193 N PHE A 11 10.236 -10.590 -12.653 1.00 33.00 N ATOM 194 CA PHE A 11 10.781 -11.874 -13.076 1.00 61.44 C ATOM 195 C PHE A 11 9.799 -12.610 -13.984 1.00 44.41 C ATOM 196 O PHE A 11 10.191 -13.197 -14.993 1.00 33.44 O ATOM 197 CB PHE A 11 11.112 -12.739 -11.858 1.00 12.32 C ATOM 198 CG PHE A 11 12.463 -12.451 -11.267 1.00 54.25 C ATOM 199 CD1 PHE A 11 12.811 -11.162 -10.897 1.00 12.10 C ATOM 200 CD2 PHE A 11 13.384 -13.469 -11.083 1.00 32.05 C ATOM 201 CE1 PHE A 11 14.053 -10.894 -10.354 1.00 64.23 C ATOM 202 CE2 PHE A 11 14.628 -13.207 -10.540 1.00 31.42 C ATOM 203 CZ PHE A 11 14.963 -11.918 -10.174 1.00 74.43 C ATOM 0 H PHE A 11 9.706 -10.623 -11.782 1.00 33.00 H new ATOM 0 HA PHE A 11 11.696 -11.684 -13.637 1.00 61.44 H new ATOM 0 HB2 PHE A 11 10.350 -12.584 -11.094 1.00 12.32 H new ATOM 0 HB3 PHE A 11 11.066 -13.789 -12.145 1.00 12.32 H new ATOM 0 HD1 PHE A 11 12.104 -10.358 -11.035 1.00 12.10 H new ATOM 0 HD2 PHE A 11 13.127 -14.479 -11.367 1.00 32.05 H new ATOM 0 HE1 PHE A 11 14.312 -9.885 -10.070 1.00 64.23 H new ATOM 0 HE2 PHE A 11 15.337 -14.010 -10.402 1.00 31.42 H new ATOM 0 HZ PHE A 11 15.934 -11.711 -9.748 1.00 74.43 H new ATOM 213 N ARG A 12 8.522 -12.572 -13.618 1.00 24.21 N ATOM 214 CA ARG A 12 7.484 -13.236 -14.397 1.00 43.12 C ATOM 215 C ARG A 12 7.404 -12.652 -15.805 1.00 12.45 C ATOM 216 O ARG A 12 7.009 -13.334 -16.750 1.00 50.13 O ATOM 217 CB ARG A 12 6.129 -13.102 -13.700 1.00 23.42 C ATOM 218 CG ARG A 12 6.115 -13.659 -12.285 1.00 51.14 C ATOM 219 CD ARG A 12 4.892 -14.529 -12.042 1.00 31.24 C ATOM 220 NE ARG A 12 4.783 -14.941 -10.645 1.00 22.52 N ATOM 221 CZ ARG A 12 3.803 -15.708 -10.179 1.00 4.00 C ATOM 222 NH1 ARG A 12 2.853 -16.144 -10.995 1.00 2.44 N ATOM 223 NH2 ARG A 12 3.773 -16.041 -8.895 1.00 1.42 N ATOM 0 H ARG A 12 8.181 -12.088 -12.787 1.00 24.21 H new ATOM 0 HA ARG A 12 7.742 -14.292 -14.474 1.00 43.12 H new ATOM 0 HB2 ARG A 12 5.848 -12.049 -13.670 1.00 23.42 H new ATOM 0 HB3 ARG A 12 5.373 -13.617 -14.292 1.00 23.42 H new ATOM 0 HG2 ARG A 12 7.019 -14.244 -12.114 1.00 51.14 H new ATOM 0 HG3 ARG A 12 6.127 -12.837 -11.569 1.00 51.14 H new ATOM 0 HD2 ARG A 12 3.995 -13.981 -12.330 1.00 31.24 H new ATOM 0 HD3 ARG A 12 4.944 -15.413 -12.678 1.00 31.24 H new ATOM 0 HE ARG A 12 5.498 -14.623 -9.991 1.00 22.52 H new ATOM 0 HH11 ARG A 12 2.873 -15.891 -11.983 1.00 2.44 H new ATOM 0 HH12 ARG A 12 2.102 -16.733 -10.635 1.00 2.44 H new ATOM 0 HH21 ARG A 12 4.503 -15.708 -8.265 1.00 1.42 H new ATOM 0 HH22 ARG A 12 3.020 -16.630 -8.538 1.00 1.42 H new ATOM 237 N LYS A 13 7.780 -11.384 -15.936 1.00 21.13 N ATOM 238 CA LYS A 13 7.752 -10.707 -17.227 1.00 12.24 C ATOM 239 C LYS A 13 8.612 -11.445 -18.247 1.00 72.04 C ATOM 240 O LYS A 13 8.178 -11.699 -19.372 1.00 3.42 O ATOM 241 CB LYS A 13 8.241 -9.264 -17.080 1.00 23.24 C ATOM 242 CG LYS A 13 8.072 -8.433 -18.340 1.00 25.33 C ATOM 243 CD LYS A 13 6.629 -7.998 -18.532 1.00 23.43 C ATOM 244 CE LYS A 13 6.306 -6.761 -17.709 1.00 11.31 C ATOM 245 NZ LYS A 13 4.937 -6.248 -17.993 1.00 42.44 N ATOM 0 H LYS A 13 8.108 -10.804 -15.163 1.00 21.13 H new ATOM 0 HA LYS A 13 6.722 -10.701 -17.584 1.00 12.24 H new ATOM 0 HB2 LYS A 13 7.698 -8.787 -16.264 1.00 23.24 H new ATOM 0 HB3 LYS A 13 9.294 -9.273 -16.799 1.00 23.24 H new ATOM 0 HG2 LYS A 13 8.714 -7.554 -18.286 1.00 25.33 H new ATOM 0 HG3 LYS A 13 8.397 -9.012 -19.205 1.00 25.33 H new ATOM 0 HD2 LYS A 13 6.447 -7.792 -19.587 1.00 23.43 H new ATOM 0 HD3 LYS A 13 5.962 -8.811 -18.246 1.00 23.43 H new ATOM 0 HE2 LYS A 13 6.392 -6.998 -16.649 1.00 11.31 H new ATOM 0 HE3 LYS A 13 7.037 -5.982 -17.922 1.00 11.31 H new ATOM 0 HZ1 LYS A 13 4.755 -5.405 -17.412 1.00 42.44 H new ATOM 0 HZ2 LYS A 13 4.862 -5.998 -19.000 1.00 42.44 H new ATOM 0 HZ3 LYS A 13 4.237 -6.983 -17.765 1.00 42.44 H new ATOM 259 N HIS A 14 9.832 -11.789 -17.848 1.00 43.22 N ATOM 260 CA HIS A 14 10.752 -12.500 -18.728 1.00 64.33 C ATOM 261 C HIS A 14 10.610 -14.010 -18.557 1.00 41.31 C ATOM 262 O HIS A 14 10.217 -14.715 -19.487 1.00 1.11 O ATOM 263 CB HIS A 14 12.194 -12.077 -18.444 1.00 12.30 C ATOM 264 CG HIS A 14 12.431 -10.608 -18.615 1.00 1.24 C ATOM 265 ND1 HIS A 14 13.215 -10.084 -19.621 1.00 3.04 N ATOM 266 CD2 HIS A 14 11.981 -9.549 -17.901 1.00 33.50 C ATOM 267 CE1 HIS A 14 13.238 -8.767 -19.517 1.00 65.23 C ATOM 268 NE2 HIS A 14 12.497 -8.417 -18.482 1.00 74.30 N ATOM 0 H HIS A 14 10.206 -11.587 -16.921 1.00 43.22 H new ATOM 0 HA HIS A 14 10.502 -12.243 -19.757 1.00 64.33 H new ATOM 0 HB2 HIS A 14 12.454 -12.363 -17.425 1.00 12.30 H new ATOM 0 HB3 HIS A 14 12.862 -12.624 -19.109 1.00 12.30 H new ATOM 0 HD2 HIS A 14 11.336 -9.588 -17.036 1.00 33.50 H new ATOM 0 HE1 HIS A 14 13.772 -8.091 -20.168 1.00 65.23 H new ATOM 0 HE2 HIS A 14 12.334 -7.461 -18.165 1.00 74.30 H new ATOM 276 N ILE A 15 10.933 -14.498 -17.364 1.00 53.03 N ATOM 277 CA ILE A 15 10.840 -15.923 -17.072 1.00 63.13 C ATOM 278 C ILE A 15 9.464 -16.470 -17.434 1.00 72.35 C ATOM 279 O ILE A 15 9.311 -17.200 -18.415 1.00 1.12 O ATOM 280 CB ILE A 15 11.120 -16.212 -15.586 1.00 24.53 C ATOM 281 CG1 ILE A 15 12.512 -15.709 -15.199 1.00 44.41 C ATOM 282 CG2 ILE A 15 10.993 -17.702 -15.303 1.00 12.11 C ATOM 283 CD1 ILE A 15 12.697 -15.527 -13.709 1.00 21.43 C ATOM 0 H ILE A 15 11.261 -13.928 -16.584 1.00 53.03 H new ATOM 0 HA ILE A 15 11.597 -16.419 -17.679 1.00 63.13 H new ATOM 0 HB ILE A 15 10.382 -15.682 -14.983 1.00 24.53 H new ATOM 0 HG12 ILE A 15 13.259 -16.413 -15.566 1.00 44.41 H new ATOM 0 HG13 ILE A 15 12.698 -14.758 -15.699 1.00 44.41 H new ATOM 0 HG21 ILE A 15 11.194 -17.890 -14.248 1.00 12.11 H new ATOM 0 HG22 ILE A 15 9.983 -18.034 -15.545 1.00 12.11 H new ATOM 0 HG23 ILE A 15 11.711 -18.251 -15.913 1.00 12.11 H new ATOM 0 HD11 ILE A 15 13.707 -15.169 -13.509 1.00 21.43 H new ATOM 0 HD12 ILE A 15 11.974 -14.800 -13.339 1.00 21.43 H new ATOM 0 HD13 ILE A 15 12.544 -16.481 -13.204 1.00 21.43 H new ATOM 295 N THR A 16 8.462 -16.112 -16.638 1.00 12.25 N ATOM 296 CA THR A 16 7.097 -16.566 -16.874 1.00 3.31 C ATOM 297 C THR A 16 6.529 -15.959 -18.152 1.00 5.12 C ATOM 298 O THR A 16 6.125 -16.678 -19.066 1.00 40.32 O ATOM 299 CB THR A 16 6.174 -16.207 -15.694 1.00 73.24 C ATOM 300 OG1 THR A 16 6.811 -16.537 -14.455 1.00 41.03 O ATOM 301 CG2 THR A 16 4.848 -16.946 -15.801 1.00 41.21 C ATOM 0 H THR A 16 8.570 -15.508 -15.823 1.00 12.25 H new ATOM 0 HA THR A 16 7.138 -17.650 -16.977 1.00 3.31 H new ATOM 0 HB THR A 16 5.979 -15.135 -15.727 1.00 73.24 H new ATOM 0 HG1 THR A 16 6.151 -16.919 -13.839 1.00 41.03 H new ATOM 0 HG21 THR A 16 4.212 -16.677 -14.957 1.00 41.21 H new ATOM 0 HG22 THR A 16 4.352 -16.670 -16.731 1.00 41.21 H new ATOM 0 HG23 THR A 16 5.029 -18.021 -15.791 1.00 41.21 H new TER 309 THR A 16